2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid

C18H11Cl2F3N6O4 — CID 142473797

IUPAC2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid
SMILESNC(COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)ncc4n3)n2)cc1Cl)C(=O)O
InChIInChI=1S/C18H11Cl2F3N6O4/c19-8-2-12(32-6-10(24)17(30)31)9(20)1-7(8)15-27-16(33-28-15)11-4-29-5-13(18(21,22)23)25-3-14(29)26-11/h1-5,10H,6,24H2,(H,30,31)
InChIKeyFDHFSRPYPUZWNZ-UHFFFAOYSA-N
MW503.22 g/mol
LogP3.56
Rot. Bonds6

About 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid

2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid (PubChem CID 142473797) has the molecular formula C18H11Cl2F3N6O4 and a molecular weight of 503.22 g/mol. Its IUPAC name is 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid
PubChem CID142473797
Molecular FormulaC18H11Cl2F3N6O4
Molecular Weight503.22 g/mol
Exact Mass502.02
IUPAC Name2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid
SMILESNC(COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)ncc4n3)n2)cc1Cl)C(=O)O
InChIInChI=1S/C18H11Cl2F3N6O4/c19-8-2-12(32-6-10(24)17(30)31)9(20)1-7(8)15-27-16(33-28-15)11-4-29-5-13(18(21,22)23)25-3-14(29)26-11/h1-5,10H,6,24H2,(H,30,31)
InChIKeyFDHFSRPYPUZWNZ-UHFFFAOYSA-N
XLogP3.56
TPSA141.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.22
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
CID 142473782
3-[2,5-dichloro-4-[5-[8-chloro-6-(1,1-difluoroethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropanoic acid
CID 70881268
4-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-3-oxobutanoic acid
CID 59377079
3-[4-[5-[8-bromo-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol
CID 59377114
[(2R)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] dihydrogen phosphate
CID 59377250
[(2S)-1-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-yl] sulfate;hydron
CID 173096632
(5S)-5-[[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]methyl]pyrrolidin-2-one
CID 129117578
2-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,3-diol
CID 57461217
3-[4-[5-[8-bromo-6-(difluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-2,5-dichlorophenoxy]propane-1,2-diol
CID 90893199
5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-3-[2,5-dichloro-4-[(3-methylidenecyclopentyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 157279232
3-[2,5-dichloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]pentan-3-ylphosphonic acid
CID 87513838
3-[3-chloro-4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-methylpropanoic acid
CID 59377203

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid (CID 142473797) is 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid is NC(COc1cc(Cl)c(-c2noc(-c3cn4cc(C(F)(F)F)ncc4n3)n2)cc1Cl)C(=O)O.
What is the InChIKey of 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?
The InChIKey is FDHFSRPYPUZWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N6O4/c19-8-2-12(32-6-10(24)17(30)31)9(20)1-7(8)15-27-16(33-28-15)11-4-29-5-13(18(21,22)23)25-3-14(29)26-11/h1-5,10H,6,24H2,(H,30,31).
What are the key properties of 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid?
2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid has a molecular weight of 503.22 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,5-dichloro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 142473797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).